%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
0 1
C -3.073852 -0.000195 -0.000745
N -1.92014 -0.000204 -0.000251
H -4.144995 -0.000519 -0.000696
Fe 0.032603 0.000095 0.000123
C 1.825879 0.001372 0.000082
C 0.019688 -0.885144 -1.591179
C 0.019367 -0.937021 1.561506
C 0.017893 1.820728 0.030095
O 2.97776 0.002789 -0.000228
O 0.003879 -1.446516 -2.60041
O 0.00334 -1.531546 2.551567
O 0.000577 2.975403 0.049158

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


